4,5,6-trimethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 250674
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: c12c([nH]c(c1)C(=O)O)cc(c(c2OC)OC)OC
• Canonical SMILES: COc1cc2[nH]c(cc2c(c1OC)OC)C(=O)O
• InChI: InChI=1S/C12H13NO5/c1-16-9-5-7-6(4-8(13-7)12(14)15)10(17-2)11(9)18-3/h4-5,13H,1-3H3,(H,14,15)
• InChIKey: PRUGUKSHOAAIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trimethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4,5,6-trimethoxy-1H-indole-2-carboxylic acid
• Synonyms: 4,5,6-trimethoxy-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD02664457
• PubChem SID: 164306584
• PubChem CID: 907569

CALCULATED PROPERTIES

• Acid pKa: 3.6342905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6856894
• LogD (pH = 7.4): -2.1541853
• Log P: 1.176578
• Molar Refractivity: 63.6678 cm^3
• Polarizability: 25.451159 Å^3
• Polar Surface Area: 80.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%